BioLiP

PDB

BioLiP

PDB CCD ID:

S5U

Number of entries in BioLiP:

Chemical formula:

C12 H14 N4 O3

InChI:

InChI=1S/C12H14N4O3/c1-16(6-2-3-9(17)18)12(19)10-8-4-5-13-11(8)15-7-14-10/h4-5,7H,2-3,6H2,1H3,(H,17,18)(H,13,14,15)

InChIKey:

LEKMKDGQMQYONU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CCCN(C)C(=O)c1ncnc2[NH]ccc12
CACTVS 3.385	CN(CCCC(O)=O)C(=O)c1ncnc2[nH]ccc12
OpenEye OEToolkits 2.0.7	CN(CCCC(=O)O)C(=O)c1c2cc[nH]c2ncn1

Name:

4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).